5-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 383401
• 分子式: C23H19N7
• 平均质量: 393.44386
• 单一同位素质量: 393.17019364
• SMILES: n1(c2ncc(c3cc(c4nn(cc4)Cc4nc(ccc4)C)ccc3)cc2)cnnc1
• Canonical SMILES: Cc1cccc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C23H19N7/c1-17-4-2-7-21(27-17)14-30-11-10-22(28-30)19-6-3-5-18(12-19)20-8-9-23(24-13-20)29-15-25-26-16-29/h2-13,15-16H,14H2,1H3
• InChIKey: ZHMSNFOLHCBETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(3-{1-[(6-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(3-{1-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7340996
• LogD (pH = 7.4): 2.9763887
• Log P: 2.9805477
• 摩尔折射率: 137.708 cm^3
• 极化性: 45.945915 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.56
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5